Information card for entry 7159023

Structure parameters

• Formula: C38 H35 Br F N3 O4 S
• Calculated formula: C38 H35 Br F N3 O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1CC[C@@]2([C@@]31[C@H]([C@@H]([C@@]1([C@@H]2CCO3)C(=O)N(c2ccccc2)N=C1C)c1ccc(cc1)Br)c1ccccc1)F
• Title of publication: Asymmetric synthesis of the perhydroepoxyethanoindole core <i>via</i> sequential [4 + 2]-addition/reduction/fluoroannulation reactions.
• Authors of publication: Prasad, Madavi S.; Sivaprakash, Murugesan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 2
• Pages of publication: 339 - 344
• a: 11.2594 ± 0.0006 Å
• b: 17.7861 ± 0.0011 Å
• c: 17.1349 ± 0.001 Å
• α: 90°
• β: 92.839 ± 0.002°
• γ: 90°
• Cell volume: 3427.2 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No